FMO DATABASE

FMODB ID: G5J41

Calculation Name: 1ES5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ES5

Chain ID: A

ChEMBL ID:

UniProt ID: P39042

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3231061.554826
FMO2-HF: Nuclear repulsion	3134896.659642
FMO2-HF: Total energy	-96164.895184
FMO2-MP2: Total energy	-96444.21181

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
173.849	181.308	20.377	-11.739	-16.096	-0.107

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.898 / q_NPA : 0.937

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	THR	0	0.052	0.028	2.838	-11.360	-8.638	0.314	-1.382	-1.654	-0.006
4	A	6	ILE	0	-0.048	-0.030	5.398	3.691	3.780	-0.001	-0.002	-0.085	0.000
5	A	7	ALA	0	0.024	-0.002	7.936	-0.913	-0.913	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.005	0.001	9.523	0.583	0.583	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.024	0.028	8.918	-3.804	-3.804	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.005	0.010	8.750	-1.160	-1.160	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.005	-0.004	7.283	2.322	2.322	0.000	0.000	0.000	0.000
10	A	12	TYR	0	-0.054	-0.052	6.473	-3.637	-3.637	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.047	0.026	7.458	3.409	3.409	0.000	0.000	0.000	0.000
12	A	14	MET	0	-0.010	0.010	8.408	-2.635	-2.635	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.076	0.047	11.004	1.752	1.752	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.002	-0.019	13.855	0.206	0.206	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.018	0.002	16.690	0.614	0.614	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.054	0.007	15.673	0.304	0.304	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.004	0.015	15.562	0.237	0.237	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.015	0.003	11.647	-0.660	-0.660	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.004	-0.008	6.828	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.009	0.009	7.332	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.007	-0.008	2.366	-11.709	-9.963	4.796	-1.555	-4.986	-0.013
22	A	24	THR	0	-0.013	-0.008	2.668	1.821	3.734	0.167	-0.886	-1.194	-0.004
23	A	25	LYS	1	0.910	0.960	1.748	-1.296	-4.266	11.192	-4.880	-3.343	-0.062
24	A	26	ALA	0	0.048	0.029	4.312	7.147	7.263	-0.001	-0.045	-0.069	0.000
25	A	27	ALA	0	-0.009	-0.015	6.591	3.127	3.127	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.754	-0.833	8.207	-25.526	-25.526	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.027	-0.007	11.010	1.437	1.437	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.902	0.956	12.773	15.359	15.359	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.902	0.944	10.733	24.237	24.237	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.081	0.039	16.978	0.304	0.304	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.021	0.004	18.201	-0.706	-0.706	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.071	0.051	19.790	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.019	-0.020	22.513	0.299	0.299	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.033	-0.010	18.235	0.303	0.303	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.052	0.033	21.430	-0.250	-0.250	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.800	0.884	23.447	11.455	11.455	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.004	0.004	19.971	0.419	0.419	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.002	0.007	23.374	0.346	0.346	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.016	-0.015	25.382	0.305	0.305	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.028	0.004	27.154	0.395	0.395	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.883	0.942	24.473	12.646	12.646	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.004	0.005	27.996	0.268	0.268	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.012	-0.001	30.616	0.357	0.357	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.049	-0.042	29.469	0.265	0.265	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.015	0.007	31.109	0.100	0.100	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.047	-0.009	33.171	0.367	0.367	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.073	0.033	36.445	0.027	0.027	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.005	0.002	39.464	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.037	-0.007	35.478	0.074	0.074	0.000	0.000	0.000	0.000
50	A	52	ASN	0	0.070	0.027	39.393	0.030	0.030	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.002	-0.010	35.426	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.739	-0.837	39.482	-7.564	-7.564	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.027	-0.004	42.297	0.192	0.192	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.949	0.968	42.617	6.508	6.508	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.005	-0.010	40.888	0.084	0.084	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.007	0.005	43.985	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.014	0.007	41.043	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.014	0.002	43.606	0.268	0.268	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.909	0.928	43.817	6.797	6.797	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.032	0.013	42.541	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.056	-0.056	39.342	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.019	0.014	39.112	-0.142	-0.142	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.762	-0.880	40.548	-7.261	-7.261	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.060	-0.049	32.295	0.016	0.016	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.013	-0.003	34.852	-0.190	-0.190	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.027	0.017	36.230	-0.178	-0.178	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.003	0.004	38.291	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.084	-0.044	33.281	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.027	-0.002	33.104	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.006	-0.004	31.362	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.021	-0.008	29.194	0.205	0.205	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.004	-0.018	31.249	0.175	0.175	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.034	-0.026	33.879	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.024	0.015	35.261	0.306	0.306	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.024	-0.007	37.304	0.229	0.229	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.048	0.024	40.531	0.066	0.066	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.016	0.001	44.266	0.050	0.050	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.027	-0.007	46.168	0.151	0.151	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.754	-0.835	45.261	-6.701	-6.701	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.779	0.903	46.021	6.414	6.414	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.008	-0.009	39.941	0.006	0.006	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.011	-0.004	40.865	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.037	0.017	36.694	-0.191	-0.191	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.832	0.879	36.118	7.677	7.677	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.023	0.017	35.542	-0.203	-0.203	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.028	0.014	35.932	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.007	0.002	31.078	-0.312	-0.312	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.006	-0.001	31.040	-0.322	-0.322	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.043	0.020	31.582	-0.221	-0.221	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.047	-0.019	28.871	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.057	-0.044	24.141	-0.399	-0.399	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.021	0.004	26.619	-0.386	-0.386	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.023	0.025	27.841	-0.372	-0.372	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.013	0.015	26.787	-0.219	-0.219	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.064	0.019	28.624	0.081	0.081	0.000	0.000	0.000	0.000
96	A	98	CYS	0	-0.062	-0.015	30.430	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.736	-0.855	32.368	-8.819	-8.819	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.006	-0.015	33.509	0.201	0.201	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.036	-0.014	31.228	0.053	0.053	0.000	0.000	0.000	0.000
100	A	102	TYR	0	0.001	0.012	33.066	0.159	0.159	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.005	-0.006	35.934	0.169	0.169	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.040	-0.027	33.056	0.162	0.162	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.036	0.018	34.110	0.089	0.089	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.747	-0.842	35.911	-7.379	-7.379	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.888	0.958	39.064	7.585	7.585	0.000	0.000	0.000	0.000
106	A	108	TYR	0	0.036	-0.002	36.551	0.155	0.155	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.000	0.035	37.760	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.005	-0.008	38.505	0.256	0.256	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.062	0.001	41.441	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.047	0.021	43.990	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.031	0.020	45.053	0.035	0.035	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.894	0.943	41.265	7.194	7.194	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.022	0.012	40.678	-0.207	-0.207	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.006	0.006	39.987	-0.205	-0.205	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.791	0.902	39.983	7.165	7.165	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.043	0.016	35.312	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.993	0.998	35.349	8.033	8.033	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.018	0.006	35.298	-0.239	-0.239	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.004	-0.022	30.916	-0.195	-0.195	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.029	0.015	29.882	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.026	0.026	30.527	-0.339	-0.339	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.847	0.915	31.472	8.405	8.405	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.056	-0.006	26.866	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.042	0.017	26.813	-0.891	-0.891	0.000	0.000	0.000	0.000
125	A	127	THR	0	0.000	0.002	27.375	-0.199	-0.199	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.040	-0.026	27.122	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.011	-0.014	23.071	-0.357	-0.357	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.037	0.010	23.670	-0.452	-0.452	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.009	-0.005	25.828	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.105	-0.046	21.677	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.012	0.016	21.783	-0.600	-0.600	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.107	-0.048	18.036	-0.775	-0.775	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.075	0.035	19.148	0.630	0.630	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.062	-0.021	15.571	0.881	0.881	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.005	-0.029	18.389	-0.731	-0.731	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.039	-0.007	20.607	0.684	0.684	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.027	-0.026	22.271	-0.435	-0.435	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.849	-0.922	26.239	-9.960	-9.960	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.024	0.019	27.426	0.259	0.259	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.055	0.006	28.683	-0.276	-0.276	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.779	-0.898	28.007	-10.513	-10.513	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.045	-0.022	25.159	-0.354	-0.354	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.063	-0.020	25.940	-0.353	-0.353	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.021	0.008	27.752	0.259	0.259	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.042	0.008	28.054	-0.263	-0.263	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.041	0.033	25.014	-0.474	-0.474	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.015	-0.009	24.625	-0.478	-0.478	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.016	0.024	23.429	0.449	0.449	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.026	-0.013	19.487	-0.633	-0.633	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.028	-0.016	17.805	0.074	0.074	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.005	0.007	12.692	-0.956	-0.956	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.020	-0.005	9.563	0.725	0.725	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.862	0.904	9.267	29.007	29.007	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.756	-0.861	12.053	-17.598	-17.598	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.023	0.010	15.231	1.111	1.111	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.023	-0.014	12.441	0.665	0.665	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.944	0.976	14.053	21.712	21.712	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.011	0.015	17.364	1.105	1.105	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.000	-0.002	17.581	0.901	0.901	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.007	-0.018	17.555	0.946	0.946	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.024	-0.007	19.478	0.919	0.919	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.039	0.015	22.612	0.615	0.615	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.017	0.002	20.509	0.797	0.797	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.948	0.996	21.488	14.130	14.130	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.042	0.022	25.870	0.535	0.535	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.063	0.019	27.966	-0.311	-0.311	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.047	0.034	30.085	0.039	0.039	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.040	0.013	22.741	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.891	0.927	24.684	11.243	11.243	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.083	-0.047	26.555	-0.141	-0.141	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.000	0.013	28.367	0.041	0.041	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.010	-0.006	23.108	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.947	0.990	24.511	10.664	10.664	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.077	-0.032	25.831	0.301	0.301	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.930	0.943	25.212	11.235	11.235	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.007	-0.002	29.077	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.006	0.005	32.621	0.099	0.099	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.052	0.035	35.145	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.007	0.007	38.656	0.119	0.119	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.951	0.970	40.242	7.172	7.172	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.014	-0.021	42.612	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.010	0.018	45.105	0.125	0.125	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.041	0.013	48.558	-0.038	-0.038	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.932	0.949	50.545	6.111	6.111	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.062	0.046	53.310	0.031	0.031	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.018	0.016	53.376	0.085	0.085	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.018	0.020	53.259	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.004	-0.011	47.737	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.868	0.902	45.448	6.800	6.800	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.025	-0.008	43.732	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.032	-0.006	39.636	0.047	0.047	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.842	-0.913	39.568	-7.619	-7.619	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.092	-0.063	35.457	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.014	-0.005	33.006	-0.223	-0.223	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.979	0.974	30.356	9.334	9.334	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.010	-0.010	25.096	-0.453	-0.453	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.002	0.016	24.842	-0.326	-0.326	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.042	-0.030	19.815	-0.893	-0.893	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.088	0.049	21.928	0.310	0.310	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.029	0.019	15.643	0.171	0.171	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.074	-0.024	19.545	0.234	0.234	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.045	-0.018	22.603	0.571	0.571	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.025	-0.017	19.285	0.072	0.072	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.012	-0.026	12.128	-0.278	-0.278	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.055	0.027	18.139	0.270	0.270	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.088	0.038	17.998	-0.722	-0.722	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.033	-0.010	18.578	-0.327	-0.327	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.077	-0.038	19.571	0.763	0.763	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.030	0.017	20.089	0.568	0.568	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.043	-0.030	18.409	-0.501	-0.501	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.852	0.909	19.465	13.634	13.634	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.009	0.017	19.357	-0.853	-0.853	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.002	-0.012	20.220	0.565	0.565	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.010	-0.020	20.317	-0.650	-0.650	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.040	0.040	22.042	0.667	0.667	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.050	0.041	22.759	-0.724	-0.724	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.811	-0.905	22.659	-13.243	-13.243	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.071	-0.040	19.325	-0.707	-0.707	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.897	0.940	17.796	13.703	13.703	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.001	0.015	17.375	0.504	0.504	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.059	0.009	15.835	-1.599	-1.599	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.011	-0.027	15.301	1.227	1.227	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.011	0.025	14.515	-1.419	-1.419	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.030	-0.001	9.477	1.322	1.322	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.032	-0.003	15.028	-0.763	-0.763	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.032	0.025	15.377	0.812	0.812	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.040	-0.033	16.754	-0.652	-0.652	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.863	0.929	13.784	17.138	17.138	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.042	0.027	17.504	-0.442	-0.442	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.017	0.017	19.408	-0.111	-0.111	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.930	0.980	12.811	18.770	18.770	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.026	0.009	17.219	0.231	0.231	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.017	0.020	10.644	-0.619	-0.619	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.026	-0.022	13.135	1.118	1.118	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.040	-0.003	10.864	-1.845	-1.845	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.053	-0.017	10.737	2.861	2.861	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.017	0.001	9.230	-3.082	-3.082	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.005	-0.035	11.612	2.185	2.185	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.025	-0.009	12.658	-1.541	-1.541	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.009	-0.009	12.854	-0.373	-0.373	0.000	0.000	0.000	0.000
241	A	243	THR	0	0.038	-0.001	14.185	0.997	0.997	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.036	0.012	16.898	1.096	1.096	0.000	0.000	0.000	0.000
243	A	245	ILE	0	0.034	0.012	17.763	-0.899	-0.899	0.000	0.000	0.000	0.000
244	A	246	PRO	0	0.079	0.029	18.404	-0.651	-0.651	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.018	0.022	14.665	-0.627	-0.627	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.965	0.981	13.721	13.888	13.888	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.851	-0.907	14.122	-16.048	-16.048	0.000	0.000	0.000	0.000
248	A	250	SER	0	0.002	0.010	13.260	-0.836	-0.836	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.739	-0.875	9.843	-27.664	-27.664	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.012	0.006	9.441	-2.378	-2.378	0.000	0.000	0.000	0.000
251	A	253	THR	0	-0.018	-0.012	10.984	-0.261	-0.261	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.823	0.906	6.976	27.213	27.213	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.012	0.001	5.961	-1.181	-1.181	0.000	0.000	0.000	0.000
254	A	256	MET	0	-0.016	0.005	7.266	-0.085	-0.085	0.000	0.000	0.000	0.000
255	A	257	ASN	0	0.029	0.022	8.800	1.399	1.399	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.049	0.022	2.729	-7.600	-3.757	3.910	-2.989	-4.765	-0.022
257	A	259	GLY	0	0.018	-0.003	5.864	0.041	0.041	0.000	0.000	0.000	0.000
258	A	260	PHE	0	-0.072	-0.064	8.088	1.161	1.161	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.013	0.011	7.810	1.281	1.281	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.054	0.008	5.489	1.096	1.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)